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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

	hartrees
Energy at 0K	-3095.778772
Energy at 298.15K
HF Energy	-3095.306023
Nuclear repulsion energy	286.726330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3163	2999	6.06	3.26	0.12	0.21
2	A'	3154	2990	0.10	119.58	0.10	0.18
3	A'	1579	1497	9.58	2.87	0.75	0.86
4	A'	1574	1492	1.14	20.89	0.75	0.86
5	A'	1383	1311	1.45	10.17	0.52	0.68
6	A'	1296	1228	34.81	1.25	0.45	0.62
7	A'	1034	980	1.02	7.98	0.75	0.86
8	A'	742	704	11.40	49.79	0.30	0.47
9	A'	674	639	59.07	1.17	0.31	0.47
10	A'	257	244	1.15	5.17	0.34	0.51
11	A'	200	190	7.25	0.19	0.36	0.52
12	A"	3239	3070	1.05	0.10	0.75	0.86
13	A"	3217	3050	0.03	85.02	0.75	0.86
14	A"	1363	1293	0.05	12.91	0.75	0.86
15	A"	1191	1129	2.07	0.16	0.75	0.86
16	A"	1017	964	0.11	10.31	0.75	0.86
17	A"	804	762	4.99	0.03	0.75	0.86
18	A"	117	111	6.31	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.667	0.000
C2	1.225	-0.251	0.000
Br3	-1.605	-0.471	0.000
Cl4	2.730	0.775	0.000
H5	-0.039	1.284	0.897
H6	-0.039	1.284	-0.897
H7	1.250	-0.872	0.894
H8	1.250	-0.872	-0.894

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5308	1.9678	2.7319	1.0895	1.0895	2.1750	2.1750
C2	1.5308		2.8387	1.8211	2.1814	2.1814	1.0890	1.0890
Br3	1.9678	2.8387		4.5104	2.5180	2.5180	3.0183	3.0183
Cl4	2.7319	1.8211	4.5104		2.9544	2.9544	2.3878	2.3878
H5	1.0895	2.1814	2.5180	2.9544		1.7938	2.5120	3.0851
H6	1.0895	2.1814	2.5180	2.9544	1.7938		3.0851	2.5120
H7	2.1750	1.0890	3.0183	2.3878	2.5120	3.0851		1.7881
H8	2.1750	1.0890	3.0183	2.3878	3.0851	2.5120	1.7881

All results from a given calculation for CH₂BrCH₂Cl (1-bromo-2-chloroethane)

using model chemistry: MP2=FULL/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	108.875	C1	C2	H7	111.119
C1	C2	H8	111.119	C2	C1	Br3	107.807
C2	C1	Cl4	39.105	C2	C1	H6	111.603
Br3	C1	H5	107.384	Br3	C1	H6	107.384
Cl4	C2	H7	107.607	Cl4	C2	H8	107.607
H5	C1	H6	110.826	H7	C2	H8	110.372

	hartrees
Energy at 0K	-3095.775937
Energy at 298.15K
HF Energy	-3095.302537
Nuclear repulsion energy	305.001560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3214	3047	1.39	23.46	0.75	0.86
2	A	3201	3034	0.24	86.31	0.75	0.86
3	A	3138	2975	10.77	144.41	0.03	0.05
4	A	3132	2969	2.50	49.25	0.61	0.76
5	A	1565	1484	11.81	19.12	0.74	0.85
6	A	1558	1477	2.25	9.98	0.72	0.84
7	A	1400	1327	20.17	3.73	0.75	0.86
8	A	1371	1300	31.84	2.65	0.72	0.84
9	A	1259	1194	3.30	19.08	0.74	0.85
10	A	1210	1147	1.40	7.38	0.74	0.85
11	A	1037	983	0.63	4.58	0.67	0.80
12	A	969	918	10.19	5.40	0.55	0.71
13	A	907	860	17.45	1.25	0.72	0.84
14	A	673	638	17.19	10.89	0.49	0.65
15	A	609	577	9.38	14.28	0.17	0.29
16	A	401	381	7.19	2.83	0.74	0.85
17	A	248	235	1.21	0.87	0.37	0.54
18	A	103	98	0.59	1.26	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.143	-0.390
C2	1.286	0.927	0.410
Br3	-1.334	-0.231	0.037
Cl4	2.128	-0.596	-0.090
H5	-0.446	2.105	-0.127
H6	0.185	1.087	-1.463
H7	1.979	1.750	0.224
H8	1.071	0.848	1.476

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5305	1.9617	2.7650	1.0923	1.0900	2.1597	2.1720
C2	1.5305		2.8882	1.8103	2.1628	2.1787	1.0924	1.0895
Br3	1.9617	2.8882		3.4834	2.5040	2.5089	3.8645	3.0029
Cl4	2.7650	1.8103	3.4834		3.7314	2.9145	2.3715	2.3772
H5	1.0923	2.1628	2.5040	3.7314		1.7941	2.4762	2.5400
H6	1.0900	2.1787	2.5089	2.9145	1.7941		2.5502	3.0786
H7	2.1597	1.0924	3.8645	2.3715	2.4762	2.5502		1.7902
H8	2.1720	1.0895	3.0029	2.3772	2.5400	3.0786	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	111.437	C1	C2	H7	109.725
C1	C2	H8	110.865	C2	C1	Br3	110.992
C2	C1	Cl4	37.549	C2	C1	H6	111.376
Br3	C1	H5	106.662	Br3	C1	H6	107.114
Cl4	C2	H7	106.952	Cl4	C2	H8	107.510
H5	C1	H6	110.594	H7	C2	H8	110.259

All results from a given calculation for CH2BrCH2Cl (1-bromo-2-chloroethane)

using model chemistry: MP2=FULL/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂BrCH₂Cl (1-bromo-2-chloroethane)